9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine

C19H23N7O3S — CID 155799535

IUPAC9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
SMILESCOCCn1cnc2c(N3CC4CN(S(=O)(=O)c5cccnc5)CC4C3)ncnc21
InChIInChI=1S/C19H23N7O3S/c1-29-6-5-24-13-23-17-18(24)21-12-22-19(17)25-8-14-10-26(11-15(14)9-25)30(27,28)16-3-2-4-20-7-16/h2-4,7,12-15H,5-6,8-11H2,1H3
InChIKeyFQTFSWDSWVICQU-UHFFFAOYSA-N
MW429.51 g/mol
LogP0.62
Rot. Bonds6

About 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine

9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine (PubChem CID 155799535) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine.

Molecular Properties

Compound Name9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
PubChem CID155799535
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
SMILESCOCCn1cnc2c(N3CC4CN(S(=O)(=O)c5cccnc5)CC4C3)ncnc21
InChIInChI=1S/C19H23N7O3S/c1-29-6-5-24-13-23-17-18(24)21-12-22-19(17)25-8-14-10-26(11-15(14)9-25)30(27,28)16-3-2-4-20-7-16/h2-4,7,12-15H,5-6,8-11H2,1H3
InChIKeyFQTFSWDSWVICQU-UHFFFAOYSA-N
XLogP0.62
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine?
The IUPAC name of 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine (CID 155799535) is 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine.
What is the SMILES notation for 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine?
The canonical SMILES for 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine is COCCn1cnc2c(N3CC4CN(S(=O)(=O)c5cccnc5)CC4C3)ncnc21.
What is the InChIKey of 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine?
The InChIKey is FQTFSWDSWVICQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-29-6-5-24-13-23-17-18(24)21-12-22-19(17)25-8-14-10-26(11-15(14)9-25)30(27,28)16-3-2-4-20-7-16/h2-4,7,12-15H,5-6,8-11H2,1H3.
What are the key properties of 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine?
9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine has a molecular weight of 429.51 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine is sourced from PubChem (CID 155799535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).